2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid

C14H16N2O4 — CID 69088067

IUPAC2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid
SMILESO=C(O)C1CCC2CCc3[nH]c(=O)ccc3C(=O)N2C1
InChIInChI=1S/C14H16N2O4/c17-12-6-4-10-11(15-12)5-3-9-2-1-8(14(19)20)7-16(9)13(10)18/h4,6,8-9H,1-3,5,7H2,(H,15,17)(H,19,20)
InChIKeyWCIZNCCMJFBARL-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.63
Rot. Bonds1

About 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid

2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid (PubChem CID 69088067) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid.

Molecular Properties

Compound Name2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid
PubChem CID69088067
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid
SMILESO=C(O)C1CCC2CCc3[nH]c(=O)ccc3C(=O)N2C1
InChIInChI=1S/C14H16N2O4/c17-12-6-4-10-11(15-12)5-3-9-2-1-8(14(19)20)7-16(9)13(10)18/h4,6,8-9H,1-3,5,7H2,(H,15,17)(H,19,20)
InChIKeyWCIZNCCMJFBARL-UHFFFAOYSA-N
XLogP0.63
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid?
The IUPAC name of 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid (CID 69088067) is 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid.
What is the SMILES notation for 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid?
The canonical SMILES for 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid is O=C(O)C1CCC2CCc3[nH]c(=O)ccc3C(=O)N2C1.
What is the InChIKey of 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid?
The InChIKey is WCIZNCCMJFBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12-6-4-10-11(15-12)5-3-9-2-1-8(14(19)20)7-16(9)13(10)18/h4,6,8-9H,1-3,5,7H2,(H,15,17)(H,19,20).
What are the key properties of 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid?
2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4-diene-14-carboxylic acid is sourced from PubChem (CID 69088067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).